1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde

C102H115F3N12O24S3 — CID 157482824

IUPAC1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESC=CC1CC1(N)C(=O)NS(=O)(=O)C1CC1.C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-c3ccccc3)nc2c1.O=CC(F)(F)F
InChIInChI=1S/C35H40N4O8S.C30H32N4O6S.C26H28N2O6.C9H14N2O3S.C2HF3O/c1-6-22-19-35(22,32(41)38-48(43,44)25-13-14-25)37-31(40)29-17-24(20-39(29)33(42)47-34(2,3)4)46-30-18-27(21-10-8-7-9-11-21)36-28-16-23(45-5)12-15-26(28)30;1-3-19-16-30(19,29(36)34-41(37,38)22-10-11-22)33-28(35)26-14-21(17-31-26)40-27-15-24(18-7-5-4-6-8-18)32-25-13-20(39-2)9-12-23(25)27;1-26(2,3)34-25(31)28-15-18(13-22(28)24(29)30)33-23-14-20(16-8-6-5-7-9-16)27-21-12-17(32-4)10-11-19(21)23;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;3-2(4,5)1-6/h6-12,15-16,18,22,24-25,29H,1,13-14,17,19-20H2,2-5H3,(H,37,40)(H,38,41);3-9,12-13,15,19,21-22,26,31H,1,10-11,14,16-17H2,2H3,(H,33,35)(H,34,36);5-12,14,18,22H,13,15H2,1-4H3,(H,29,30);2,6-7H,1,3-5,10H2,(H,11,12);1H/t22?,24-,29+,35?;19?,21-,26+,30?;18-,22+;;/m111../s1
InChIKeyBWIXDTRCBHSJME-ULOWKPGKSA-N
MW2046.30 g/mol
LogP12.02
Rot. Bonds29

About 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde

1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 157482824) has the molecular formula C102H115F3N12O24S3 and a molecular weight of 2046.30 g/mol. Its IUPAC name is 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID157482824
Molecular FormulaC102H115F3N12O24S3
Molecular Weight2046.30 g/mol
Exact Mass2044.73
IUPAC Name1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESC=CC1CC1(N)C(=O)NS(=O)(=O)C1CC1.C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-c3ccccc3)nc2c1.O=CC(F)(F)F
InChIInChI=1S/C35H40N4O8S.C30H32N4O6S.C26H28N2O6.C9H14N2O3S.C2HF3O/c1-6-22-19-35(22,32(41)38-48(43,44)25-13-14-25)37-31(40)29-17-24(20-39(29)33(42)47-34(2,3)4)46-30-18-27(21-10-8-7-9-11-21)36-28-16-23(45-5)12-15-26(28)30;1-3-19-16-30(19,29(36)34-41(37,38)22-10-11-22)33-28(35)26-14-21(17-31-26)40-27-15-24(18-7-5-4-6-8-18)32-25-13-20(39-2)9-12-23(25)27;1-26(2,3)34-25(31)28-15-18(13-22(28)24(29)30)33-23-14-20(16-8-6-5-7-9-16)27-21-12-17(32-4)10-11-19(21)23;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;3-2(4,5)1-6/h6-12,15-16,18,22,24-25,29H,1,13-14,17,19-20H2,2-5H3,(H,37,40)(H,38,41);3-9,12-13,15,19,21-22,26,31H,1,10-11,14,16-17H2,2H3,(H,33,35)(H,34,36);5-12,14,18,22H,13,15H2,1-4H3,(H,29,30);2,6-7H,1,3-5,10H2,(H,11,12);1H/t22?,24-,29+,35?;19?,21-,26+,30?;18-,22+;;/m111../s1
InChIKeyBWIXDTRCBHSJME-ULOWKPGKSA-N
XLogP12.02
TPSA493.47 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002046.30
LogP ≤ 512.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 157482824) is 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde is C=CC1CC1(N)C(=O)NS(=O)(=O)C1CC1.C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-c3ccccc3)nc2c1.O=CC(F)(F)F.
What is the InChIKey of 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is BWIXDTRCBHSJME-ULOWKPGKSA-N. The full InChI is InChI=1S/C35H40N4O8S.C30H32N4O6S.C26H28N2O6.C9H14N2O3S.C2HF3O/c1-6-22-19-35(22,32(41)38-48(43,44)25-13-14-25)37-31(40)29-17-24(20-39(29)33(42)47-34(2,3)4)46-30-18-27(21-10-8-7-9-11-21)36-28-16-23(45-5)12-15-26(28)30;1-3-19-16-30(19,29(36)34-41(37,38)22-10-11-22)33-28(35)26-14-21(17-31-26)40-27-15-24(18-7-5-4-6-8-18)32-25-13-20(39-2)9-12-23(25)27;1-26(2,3)34-25(31)28-15-18(13-22(28)24(29)30)33-23-14-20(16-8-6-5-7-9-16)27-21-12-17(32-4)10-11-19(21)23;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;3-2(4,5)1-6/h6-12,15-16,18,22,24-25,29H,1,13-14,17,19-20H2,2-5H3,(H,37,40)(H,38,41);3-9,12-13,15,19,21-22,26,31H,1,10-11,14,16-17H2,2H3,(H,33,35)(H,34,36);5-12,14,18,22H,13,15H2,1-4H3,(H,29,30);2,6-7H,1,3-5,10H2,(H,11,12);1H/t22?,24-,29+,35?;19?,21-,26+,30?;18-,22+;;/m111../s1.
What are the key properties of 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde?
1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 2046.30 g/mol, XLogP of 12.02, 29 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157482824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).